============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 11 0.900 -9.023 4.353 -41.976 -99.200 -91.000 HIS 14 0.900 1.384 4.598 -34.735 -99.200 -91.000 TYR 26 0.840 6.380 -4.320 -20.815 -99.200 -91.000 TRP 33 1.040 1.643 -12.856 -13.724 -99.200 -91.000 TRP6 33 1.020 -0.171 -11.997 -12.484 -99.200 -91.000 TYR 38 0.840 1.740 -3.554 -23.210 -99.200 -91.000 PHE 48 1.000 -11.822 -2.202 -32.897 -99.200 -91.000 HIS 49 0.900 -13.318 -3.534 -41.166 -99.200 -91.000 TYR 55 0.840 -11.905 5.814 -21.200 -99.200 -91.000 HIS 80 0.900 3.339 12.382 -19.602 -99.200 -91.000 HIS 86 0.900 14.711 5.457 -25.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzpA1 ALA 242 HA -0.01 -0.12 0.14 -0.75 4.34 3.59 1nzpA1 ALA 242 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1nzpA1 GLN 243 H -0.01 0.03 0.05 -0.55 8.47 8.00 1nzpA1 GLN 243 HA -0.01 0.16 0.71 -0.75 4.36 4.47 1nzpA1 GLN 243 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 1nzpA1 GLN 243 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 1nzpA1 GLN 243 HG2 -0.00 -0.06 -0.04 -0.04 2.40 2.26 1nzpA1 GLN 243 HG3 -0.00 0.03 -0.21 -0.04 2.39 2.16 1nzpA1 GLN 243 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1nzpA1 GLN 243 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1nzpA1 PRO 244 HA -0.01 0.12 0.40 -0.51 4.44 4.44 1nzpA1 PRO 244 HB2 -0.01 -0.25 0.20 -0.04 2.28 2.18 1nzpA1 PRO 244 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1nzpA1 PRO 244 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1nzpA1 PRO 244 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1nzpA1 PRO 244 HD2 -0.01 -0.01 0.08 -0.04 3.68 3.70 1nzpA1 PRO 244 HD3 -0.01 0.10 0.16 -0.04 3.65 3.86 1nzpA1 SER 245 H -0.02 0.04 0.04 -0.55 8.46 7.98 1nzpA1 SER 245 HA -0.03 -0.02 0.34 -0.75 4.49 4.02 1nzpA1 SER 245 HB2 -0.02 -0.08 -0.38 -0.04 3.95 3.43 1nzpA1 SER 245 HB3 -0.02 0.14 0.15 -0.04 3.93 4.15 1nzpA1 SER 246 H -0.02 0.11 0.06 -0.55 8.46 8.06 1nzpA1 SER 246 HA -0.01 0.25 0.90 -0.75 4.49 4.87 1nzpA1 SER 246 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 1nzpA1 SER 246 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 1nzpA1 GLN 247 H -0.01 0.20 0.05 -0.55 8.47 8.16 1nzpA1 GLN 247 HA -0.00 0.18 0.57 -0.75 4.36 4.35 1nzpA1 GLN 247 HB2 0.00 -0.02 0.19 -0.04 2.15 2.28 1nzpA1 GLN 247 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 1nzpA1 GLN 247 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1nzpA1 GLN 247 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.22 1nzpA1 GLN 247 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 1nzpA1 GLN 247 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1nzpA1 LYS 248 H 0.00 0.50 -0.33 -0.55 8.42 8.04 1nzpA1 LYS 248 HA 0.02 0.20 0.81 -0.75 4.32 4.59 1nzpA1 LYS 248 HB2 0.01 0.05 -0.11 -0.04 1.87 1.78 1nzpA1 LYS 248 HB3 0.01 -0.15 0.14 -0.04 1.79 1.75 1nzpA1 LYS 248 HG2 0.01 0.05 -0.10 -0.04 1.46 1.38 1nzpA1 LYS 248 HG3 0.00 -0.13 -0.59 -0.04 1.46 0.71 1nzpA1 LYS 248 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 1nzpA1 LYS 248 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1nzpA1 LYS 248 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1nzpA1 LYS 248 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1nzpA1 ALA 249 H 0.02 0.10 0.09 -0.55 8.40 8.06 1nzpA1 ALA 249 HA 0.07 0.08 0.51 -0.75 4.34 4.25 1nzpA1 ALA 249 HB3 0.03 -0.00 0.14 -0.04 1.41 1.54 1nzpA1 THR 250 H 0.08 0.38 0.37 -0.55 8.28 8.55 1nzpA1 THR 250 HA 0.06 0.02 0.47 -0.75 4.39 4.19 1nzpA1 THR 250 HB 0.02 0.09 -0.07 -0.04 4.32 4.31 1nzpA1 THR 250 HG23 0.00 0.09 -0.13 -0.04 1.22 1.15 1nzpA1 ASN 251 H 0.03 0.05 0.14 -0.55 8.53 8.20 1nzpA1 ASN 251 HA -0.02 0.19 0.43 -0.75 4.76 4.60 1nzpA1 ASN 251 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 1nzpA1 ASN 251 HB3 0.01 -0.12 -0.02 -0.04 2.79 2.62 1nzpA1 ASN 251 HD21 0.03 -0.05 0.05 -0.04 7.03 7.03 1nzpA1 ASN 251 HD22 0.05 0.21 0.05 -0.04 7.74 8.01 1nzpA1 HIS 252 H 0.01 -0.02 0.21 -0.55 8.41 8.07 1nzpA1 HIS 252 HA -0.05 0.28 0.90 -0.75 4.63 5.01 1nzpA1 HIS 252 HB2 -0.15 0.08 0.01 -0.04 3.26 3.17 1nzpA1 HIS 252 HB3 -0.10 -0.08 0.01 -0.04 3.20 3.00 1nzpA1 HIS 252 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.89 1nzpA1 HIS 252 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 1nzpA1 ASN 253 H 0.03 -0.06 0.14 -0.55 8.53 8.09 1nzpA1 ASN 253 HA 0.05 0.30 0.92 -0.75 4.76 5.28 1nzpA1 ASN 253 HB2 0.04 0.09 0.23 -0.04 2.88 3.19 1nzpA1 ASN 253 HB3 0.07 -0.22 0.16 -0.04 2.79 2.75 1nzpA1 ASN 253 HD21 0.07 -0.01 0.08 -0.04 7.03 7.12 1nzpA1 ASN 253 HD22 0.07 -0.06 0.05 -0.04 7.74 7.76 1nzpA1 LEU 254 H 0.04 0.18 0.15 -0.55 8.37 8.19 1nzpA1 LEU 254 HA 0.03 0.04 0.34 -0.75 4.35 4.01 1nzpA1 LEU 254 HB2 0.03 0.29 -0.09 -0.04 1.64 1.83 1nzpA1 LEU 254 HB3 0.03 0.02 0.13 -0.04 1.64 1.77 1nzpA1 LEU 254 HG 0.02 -0.19 -0.17 -0.04 1.64 1.25 1nzpA1 LEU 254 HD13 -0.01 0.03 -0.32 -0.04 0.93 0.58 1nzpA1 LEU 254 HD23 0.02 0.03 0.01 -0.04 0.89 0.90 1nzpA1 HIS 255 H 0.12 -0.05 -1.16 -0.55 8.41 6.77 1nzpA1 HIS 255 HA 0.01 0.23 0.73 -0.75 4.63 4.84 1nzpA1 HIS 255 HB2 0.00 0.17 0.05 -0.04 3.26 3.45 1nzpA1 HIS 255 HB3 0.01 -0.10 0.10 -0.04 3.20 3.17 1nzpA1 HIS 255 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 1nzpA1 HIS 255 HE1 0.02 0.08 -0.03 -0.04 7.75 7.77 1nzpA1 ILE 256 H 0.05 0.11 0.03 -0.55 8.25 7.89 1nzpA1 ILE 256 HA -0.21 0.16 0.39 -0.75 4.18 3.76 1nzpA1 ILE 256 HB 0.01 -0.01 -0.00 -0.04 1.89 1.84 1nzpA1 ILE 256 HG12 0.08 -0.10 0.08 -0.04 1.49 1.51 1nzpA1 ILE 256 HG13 0.05 0.06 -0.01 -0.04 1.21 1.27 1nzpA1 ILE 256 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.87 1nzpA1 ILE 256 HD13 0.07 0.03 -0.10 -0.04 0.88 0.84 1nzpA1 THR 257 H -0.00 -0.03 -0.42 -0.55 8.28 7.28 1nzpA1 THR 257 HA -0.02 0.15 0.43 -0.75 4.39 4.19 1nzpA1 THR 257 HB 0.01 0.13 -0.06 -0.04 4.32 4.37 1nzpA1 THR 257 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 1nzpA1 GLU 258 H -0.01 0.17 -0.35 -0.55 8.60 7.87 1nzpA1 GLU 258 HA 0.00 0.07 0.37 -0.75 4.29 3.98 1nzpA1 GLU 258 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1nzpA1 GLU 258 HB3 0.02 0.20 0.19 -0.04 1.99 2.35 1nzpA1 GLU 258 HG2 0.04 0.11 0.22 -0.04 2.34 2.67 1nzpA1 GLU 258 HG3 -0.04 0.03 -0.13 -0.04 2.34 2.16 1nzpA1 LYS 259 H -0.10 0.34 -0.46 -0.55 8.42 7.66 1nzpA1 LYS 259 HA -0.03 0.07 0.57 -0.75 4.32 4.17 1nzpA1 LYS 259 HB2 -0.14 0.02 0.06 -0.04 1.87 1.77 1nzpA1 LYS 259 HB3 -0.24 0.20 0.15 -0.04 1.79 1.85 1nzpA1 LYS 259 HG2 -0.12 0.02 -0.04 -0.04 1.46 1.27 1nzpA1 LYS 259 HG3 -0.06 0.07 -0.46 -0.04 1.46 0.96 1nzpA1 LYS 259 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 1nzpA1 LYS 259 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1nzpA1 LYS 259 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1nzpA1 LYS 259 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1nzpA1 LEU 260 H -0.06 0.51 -0.16 -0.55 8.37 8.11 1nzpA1 LEU 260 HA -0.05 -0.02 0.34 -0.75 4.35 3.87 1nzpA1 LEU 260 HB2 -0.08 0.24 0.27 -0.04 1.64 2.03 1nzpA1 LEU 260 HB3 -0.10 -0.01 -0.03 -0.04 1.64 1.46 1nzpA1 LEU 260 HG -0.25 -0.05 0.04 -0.04 1.64 1.35 1nzpA1 LEU 260 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1nzpA1 LEU 260 HD23 -0.47 -0.03 0.00 -0.04 0.89 0.36 1nzpA1 GLU 261 H -0.00 0.22 -0.95 -0.55 8.60 7.32 1nzpA1 GLU 261 HA 0.06 0.05 0.54 -0.75 4.29 4.19 1nzpA1 GLU 261 HB2 0.01 0.25 0.09 -0.04 2.09 2.40 1nzpA1 GLU 261 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1nzpA1 GLU 261 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.25 1nzpA1 GLU 261 HG3 0.01 0.14 -0.05 -0.04 2.34 2.39 1nzpA1 VAL 262 H 0.02 0.32 -0.01 -0.55 8.24 8.01 1nzpA1 VAL 262 HA 0.01 0.05 0.42 -0.75 4.13 3.86 1nzpA1 VAL 262 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 1nzpA1 VAL 262 HG13 0.00 -0.00 0.20 -0.04 0.97 1.13 1nzpA1 VAL 262 HG23 0.01 0.07 0.04 -0.04 0.95 1.04 1nzpA1 LEU 263 H 0.07 0.54 -0.13 -0.55 8.37 8.30 1nzpA1 LEU 263 HA -0.08 0.07 0.45 -0.75 4.35 4.03 1nzpA1 LEU 263 HB2 0.23 0.11 0.06 -0.04 1.64 2.00 1nzpA1 LEU 263 HB3 0.37 -0.01 -0.10 -0.04 1.64 1.87 1nzpA1 LEU 263 HG -0.09 -0.03 0.03 -0.04 1.64 1.51 1nzpA1 LEU 263 HD13 0.04 0.01 -0.05 -0.04 0.93 0.88 1nzpA1 LEU 263 HD23 0.22 0.00 -0.04 -0.04 0.89 1.03 1nzpA1 ALA 264 H 0.21 0.30 -0.43 -0.55 8.40 7.93 1nzpA1 ALA 264 HA 0.37 -0.05 0.39 -0.75 4.34 4.30 1nzpA1 ALA 264 HB3 0.21 0.08 0.15 -0.04 1.41 1.80 1nzpA1 LYS 265 H 0.06 0.54 -0.33 -0.55 8.42 8.13 1nzpA1 LYS 265 HA 0.04 0.02 0.46 -0.75 4.32 4.08 1nzpA1 LYS 265 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1nzpA1 LYS 265 HB3 0.00 0.21 0.15 -0.04 1.79 2.11 1nzpA1 LYS 265 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.33 1nzpA1 LYS 265 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1nzpA1 LYS 265 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1nzpA1 LYS 265 HD3 -0.01 0.08 -0.02 -0.04 1.68 1.69 1nzpA1 LYS 265 HE2 -0.03 0.01 -0.62 -0.04 2.99 2.31 1nzpA1 LYS 265 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.81 1nzpA1 ALA 266 H -0.07 0.32 -0.32 -0.55 8.40 7.77 1nzpA1 ALA 266 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1nzpA1 ALA 266 HB3 -0.27 0.03 0.12 -0.04 1.41 1.26 1nzpA1 TYR 267 H -0.18 0.47 -0.15 -0.55 8.29 7.88 1nzpA1 TYR 267 HA -0.03 0.06 0.45 -0.75 4.56 4.29 1nzpA1 TYR 267 HB2 -0.05 0.15 0.14 -0.04 3.06 3.26 1nzpA1 TYR 267 HB3 -0.04 -0.13 0.05 -0.04 2.98 2.82 1nzpA1 TYR 267 HD2 -0.15 -0.00 -0.05 -0.04 7.15 6.90 1nzpA1 TYR 267 HE2 -0.54 -0.00 -0.09 -0.04 6.85 6.18 1nzpA1 SER 268 H 0.11 0.50 -0.13 -0.55 8.46 8.40 1nzpA1 SER 268 HA 0.07 -0.05 0.31 -0.75 4.49 4.08 1nzpA1 SER 268 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 1nzpA1 SER 268 HB3 0.05 0.12 0.20 -0.04 3.93 4.26 1nzpA1 VAL 269 H 0.02 0.37 -0.51 -0.55 8.24 7.58 1nzpA1 VAL 269 HA 0.01 0.07 0.52 -0.75 4.13 3.98 1nzpA1 VAL 269 HB -0.01 0.14 0.16 -0.04 2.12 2.36 1nzpA1 VAL 269 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1nzpA1 VAL 269 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.89 1nzpA1 GLN 270 H 0.02 0.37 -0.06 -0.55 8.47 8.26 1nzpA1 GLN 270 HA 0.02 0.06 0.45 -0.75 4.36 4.13 1nzpA1 GLN 270 HB2 0.06 0.03 0.20 -0.04 2.15 2.40 1nzpA1 GLN 270 HB3 0.05 -0.06 0.03 -0.04 2.02 1.99 1nzpA1 GLN 270 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1nzpA1 GLN 270 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1nzpA1 GLN 270 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.94 1nzpA1 GLN 270 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1nzpA1 GLY 271 H 0.05 0.22 -0.69 -0.55 8.43 7.46 1nzpA1 GLY 271 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 1nzpA1 GLY 271 HA3 0.03 0.14 0.69 -0.51 4.01 4.36 1nzpA1 ASP 272 H 0.08 0.56 -0.05 -0.55 8.40 8.45 1nzpA1 ASP 272 HA 0.06 0.18 0.86 -0.75 4.63 4.97 1nzpA1 ASP 272 HB2 0.14 0.18 0.07 -0.04 2.71 3.06 1nzpA1 ASP 272 HB3 0.02 -0.26 0.14 -0.04 2.70 2.56 1nzpA1 LYS 273 H 0.10 0.37 -0.02 -0.55 8.42 8.31 1nzpA1 LYS 273 HA 0.08 0.14 0.37 -0.75 4.32 4.16 1nzpA1 LYS 273 HB2 0.12 0.04 -0.01 -0.04 1.87 1.98 1nzpA1 LYS 273 HB3 0.09 0.09 0.04 -0.04 1.79 1.97 1nzpA1 LYS 273 HG2 0.21 -0.26 0.17 -0.04 1.46 1.53 1nzpA1 LYS 273 HG3 0.32 0.04 -0.02 -0.04 1.46 1.75 1nzpA1 LYS 273 HD2 0.09 0.01 0.04 -0.04 1.69 1.80 1nzpA1 LYS 273 HD3 0.09 0.03 0.02 -0.04 1.68 1.78 1nzpA1 LYS 273 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1nzpA1 LYS 273 HE3 0.07 -0.16 0.01 -0.04 2.99 2.87 1nzpA1 TRP 274 H 0.32 0.11 -0.07 -0.55 7.97 7.78 1nzpA1 TRP 274 HA -0.02 0.16 0.46 -0.75 4.62 4.46 1nzpA1 TRP 274 HB2 -0.04 -0.02 0.13 -0.04 3.23 3.26 1nzpA1 TRP 274 HB3 -0.05 0.04 -0.06 -0.04 3.23 3.12 1nzpA1 TRP 274 HD1 -0.01 -0.05 -0.04 -0.04 7.22 7.08 1nzpA1 TRP 274 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.18 1nzpA1 TRP 274 HE3 -0.03 -0.03 -0.04 -0.04 7.59 7.45 1nzpA1 TRP 274 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 1nzpA1 TRP 274 HZ3 -0.02 -0.00 -0.01 -0.04 7.13 7.06 1nzpA1 TRP 274 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 1nzpA1 ARG 275 H 0.11 0.08 -0.14 -0.55 8.46 7.96 1nzpA1 ARG 275 HA -0.10 0.08 0.38 -0.75 4.34 3.95 1nzpA1 ARG 275 HB2 -0.21 -0.03 0.10 -0.04 1.90 1.73 1nzpA1 ARG 275 HB3 -0.86 0.06 -0.05 -0.04 1.80 0.92 1nzpA1 ARG 275 HG2 -0.13 -0.03 0.02 -0.04 1.67 1.48 1nzpA1 ARG 275 HG3 -0.27 0.06 0.02 -0.04 1.67 1.43 1nzpA1 ARG 275 HD2 -0.64 0.05 -0.02 -0.04 3.22 2.58 1nzpA1 ARG 275 HD3 -0.87 -0.02 -0.01 -0.04 3.22 2.28 1nzpA1 ALA 276 H -0.01 0.49 -0.18 -0.55 8.40 8.16 1nzpA1 ALA 276 HA 0.09 -0.00 0.43 -0.75 4.34 4.11 1nzpA1 ALA 276 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1nzpA1 LEU 277 H 0.01 0.17 -0.82 -0.55 8.37 7.18 1nzpA1 LEU 277 HA -0.01 0.06 0.51 -0.75 4.35 4.16 1nzpA1 LEU 277 HB2 -0.09 -0.02 0.13 -0.04 1.64 1.61 1nzpA1 LEU 277 HB3 -0.10 0.17 0.33 -0.04 1.64 2.00 1nzpA1 LEU 277 HG -0.16 0.02 -0.35 -0.04 1.64 1.11 1nzpA1 LEU 277 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.69 1nzpA1 LEU 277 HD23 -0.51 -0.02 0.04 -0.04 0.89 0.36 1nzpA1 GLY 278 H -0.02 0.47 0.03 -0.55 8.43 8.36 1nzpA1 GLY 278 HA2 -0.03 0.10 0.50 -0.51 4.01 4.07 1nzpA1 GLY 278 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1nzpA1 TYR 279 H 0.16 0.49 -0.14 -0.55 8.29 8.25 1nzpA1 TYR 279 HA 0.01 0.03 0.48 -0.75 4.56 4.33 1nzpA1 TYR 279 HB2 0.02 0.16 0.14 -0.04 3.06 3.34 1nzpA1 TYR 279 HB3 0.07 0.05 0.03 -0.04 2.98 3.09 1nzpA1 TYR 279 HD2 0.08 0.00 -0.06 -0.04 7.15 7.13 1nzpA1 TYR 279 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.81 1nzpA1 ALA 280 H 0.14 0.50 -0.04 -0.55 8.40 8.46 1nzpA1 ALA 280 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1nzpA1 ALA 280 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 1nzpA1 LYS 281 H 0.02 0.32 -0.49 -0.55 8.42 7.72 1nzpA1 LYS 281 HA -0.02 0.01 0.42 -0.75 4.32 3.97 1nzpA1 LYS 281 HB2 -0.03 0.15 0.20 -0.04 1.87 2.14 1nzpA1 LYS 281 HB3 -0.02 0.08 0.18 -0.04 1.79 1.99 1nzpA1 LYS 281 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.35 1nzpA1 LYS 281 HG3 -0.04 0.19 0.02 -0.04 1.46 1.59 1nzpA1 LYS 281 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.63 1nzpA1 LYS 281 HD3 -0.03 -0.04 0.12 -0.04 1.68 1.69 1nzpA1 LYS 281 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1nzpA1 LYS 281 HE3 -0.04 0.04 0.04 -0.04 2.99 2.99 1nzpA1 ALA 282 H -0.02 0.37 -0.28 -0.55 8.40 7.92 1nzpA1 ALA 282 HA -0.06 0.10 0.35 -0.75 4.34 3.98 1nzpA1 ALA 282 HB3 -0.10 0.00 0.12 -0.04 1.41 1.39 1nzpA1 ILE 283 H -0.04 0.44 -0.24 -0.55 8.25 7.86 1nzpA1 ILE 283 HA -0.03 -0.04 0.39 -0.75 4.18 3.75 1nzpA1 ILE 283 HB -0.00 0.19 0.09 -0.04 1.89 2.12 1nzpA1 ILE 283 HG12 -0.05 -0.09 -0.10 -0.04 1.49 1.21 1nzpA1 ILE 283 HG13 -0.07 0.20 0.03 -0.04 1.21 1.33 1nzpA1 ILE 283 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.80 1nzpA1 ILE 283 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.60 1nzpA1 ASN 284 H -0.01 0.46 -0.34 -0.55 8.53 8.08 1nzpA1 ASN 284 HA 0.00 0.01 0.41 -0.75 4.76 4.42 1nzpA1 ASN 284 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 1nzpA1 ASN 284 HB3 -0.02 0.28 0.18 -0.04 2.79 3.19 1nzpA1 ASN 284 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1nzpA1 ASN 284 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.66 1nzpA1 ALA 285 H -0.03 0.35 -0.36 -0.55 8.40 7.81 1nzpA1 ALA 285 HA -0.03 0.09 0.47 -0.75 4.34 4.12 1nzpA1 ALA 285 HB3 -0.08 0.03 0.01 -0.04 1.41 1.34 1nzpA1 LEU 286 H -0.01 0.42 -0.15 -0.55 8.37 8.08 1nzpA1 LEU 286 HA 0.12 0.05 0.51 -0.75 4.35 4.28 1nzpA1 LEU 286 HB2 0.04 0.07 0.03 -0.04 1.64 1.73 1nzpA1 LEU 286 HB3 0.11 -0.10 0.09 -0.04 1.64 1.70 1nzpA1 LEU 286 HG -0.03 0.44 0.13 -0.04 1.64 2.14 1nzpA1 LEU 286 HD13 -0.02 -0.05 -0.10 -0.04 0.93 0.71 1nzpA1 LEU 286 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1nzpA1 LYS 287 H 0.03 0.30 -0.59 -0.55 8.42 7.60 1nzpA1 LYS 287 HA 0.05 -0.02 0.39 -0.75 4.32 3.97 1nzpA1 LYS 287 HB2 0.02 0.15 0.19 -0.04 1.87 2.18 1nzpA1 LYS 287 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 1nzpA1 LYS 287 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1nzpA1 LYS 287 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1nzpA1 LYS 287 HD2 0.01 0.09 -0.21 -0.04 1.69 1.54 1nzpA1 LYS 287 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1nzpA1 LYS 287 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.81 1nzpA1 LYS 287 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1nzpA1 SER 288 H 0.07 0.25 -0.65 -0.55 8.46 7.58 1nzpA1 SER 288 HA 0.07 0.15 0.83 -0.75 4.49 4.78 1nzpA1 SER 288 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 1nzpA1 SER 288 HB3 0.05 0.13 0.05 -0.04 3.93 4.11 1nzpA1 PHE 289 H 0.20 0.09 -0.22 -0.55 8.34 7.86 1nzpA1 PHE 289 HA 0.04 -0.03 0.54 -0.75 4.62 4.42 1nzpA1 PHE 289 HB2 0.01 0.03 0.18 -0.04 3.15 3.33 1nzpA1 PHE 289 HB3 0.01 -0.01 0.14 -0.04 3.06 3.16 1nzpA1 PHE 289 HD2 0.01 -0.10 0.03 -0.04 7.28 7.18 1nzpA1 PHE 289 HE2 -0.00 -0.12 -0.08 -0.04 7.38 7.14 1nzpA1 PHE 289 HZ -0.01 -0.07 -0.04 -0.04 7.32 7.16 1nzpA1 HIS 290 H 0.11 0.07 0.24 -0.55 8.41 8.29 1nzpA1 HIS 290 HA -0.08 0.14 0.69 -0.75 4.63 4.63 1nzpA1 HIS 290 HB2 -0.02 0.08 0.06 -0.04 3.26 3.35 1nzpA1 HIS 290 HB3 -0.07 -0.08 0.17 -0.04 3.20 3.17 1nzpA1 HIS 290 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1nzpA1 HIS 290 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1nzpA1 LYS 291 H -0.38 -0.01 0.14 -0.55 8.42 7.62 1nzpA1 LYS 291 HA -0.43 0.11 0.51 -0.75 4.32 3.75 1nzpA1 LYS 291 HB2 -0.27 -0.07 0.16 -0.04 1.87 1.65 1nzpA1 LYS 291 HB3 -0.30 0.12 -0.01 -0.04 1.79 1.57 1nzpA1 LYS 291 HG2 -0.20 0.01 0.04 -0.04 1.46 1.27 1nzpA1 LYS 291 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1nzpA1 LYS 291 HD2 -0.12 0.03 -0.01 -0.04 1.69 1.55 1nzpA1 LYS 291 HD3 -0.16 0.01 0.03 -0.04 1.68 1.52 1nzpA1 LYS 291 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1nzpA1 LYS 291 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1nzpA1 PRO 292 HA -0.15 -0.01 0.35 -0.51 4.44 4.12 1nzpA1 PRO 292 HB2 -0.08 0.10 -0.02 -0.04 2.28 2.24 1nzpA1 PRO 292 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1nzpA1 PRO 292 HG2 -0.31 0.07 0.05 -0.04 2.03 1.80 1nzpA1 PRO 292 HG3 -0.20 0.02 0.08 -0.04 2.03 1.89 1nzpA1 PRO 292 HD2 -0.24 0.09 0.13 -0.04 3.68 3.61 1nzpA1 PRO 292 HD3 -0.33 0.17 0.25 -0.04 3.65 3.69 1nzpA1 VAL 293 H 0.03 0.12 0.15 -0.55 8.24 7.98 1nzpA1 VAL 293 HA 0.16 0.20 0.86 -0.75 4.13 4.60 1nzpA1 VAL 293 HB 0.19 0.04 -0.06 -0.04 2.12 2.25 1nzpA1 VAL 293 HG13 0.07 0.00 -0.11 -0.04 0.97 0.90 1nzpA1 VAL 293 HG23 0.10 -0.04 -0.07 -0.04 0.95 0.90 1nzpA1 THR 294 H 0.08 -0.01 0.15 -0.55 8.28 7.95 1nzpA1 THR 294 HA 0.04 0.24 0.82 -0.75 4.39 4.74 1nzpA1 THR 294 HB 0.02 0.11 -0.09 -0.04 4.32 4.31 1nzpA1 THR 294 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 1nzpA1 SER 295 H 0.06 0.02 0.22 -0.55 8.46 8.22 1nzpA1 SER 295 HA 0.13 0.32 0.87 -0.75 4.49 5.06 1nzpA1 SER 295 HB2 0.05 -0.24 0.03 -0.04 3.95 3.74 1nzpA1 SER 295 HB3 0.17 0.10 0.14 -0.04 3.93 4.30 1nzpA1 TYR 296 H 0.53 0.26 0.15 -0.55 8.29 8.67 1nzpA1 TYR 296 HA -0.00 0.20 0.42 -0.75 4.56 4.43 1nzpA1 TYR 296 HB2 -0.01 -0.06 -0.23 -0.04 3.06 2.73 1nzpA1 TYR 296 HB3 -0.00 0.09 0.01 -0.04 2.98 3.04 1nzpA1 TYR 296 HD2 -0.00 -0.05 0.07 -0.04 7.15 7.13 1nzpA1 TYR 296 HE2 0.00 0.05 0.02 -0.04 6.85 6.87 1nzpA1 GLN 297 H -0.65 0.11 -0.06 -0.55 8.47 7.32 1nzpA1 GLN 297 HA -0.46 0.13 0.42 -0.75 4.36 3.70 1nzpA1 GLN 297 HB2 -0.77 0.01 0.09 -0.04 2.15 1.44 1nzpA1 GLN 297 HB3 -0.25 0.01 0.01 -0.04 2.02 1.75 1nzpA1 GLN 297 HG2 -0.17 0.05 -0.11 -0.04 2.40 2.13 1nzpA1 GLN 297 HG3 -0.27 0.01 0.02 -0.04 2.39 2.11 1nzpA1 GLN 297 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.82 1nzpA1 GLN 297 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 1nzpA1 GLU 298 H -0.10 -0.00 -0.32 -0.55 8.60 7.64 1nzpA1 GLU 298 HA -0.05 0.14 0.38 -0.75 4.29 4.01 1nzpA1 GLU 298 HB2 0.05 -0.00 0.05 -0.04 2.09 2.14 1nzpA1 GLU 298 HB3 0.04 0.12 0.09 -0.04 1.99 2.20 1nzpA1 GLU 298 HG2 -0.02 -0.19 0.04 -0.04 2.34 2.13 1nzpA1 GLU 298 HG3 0.03 -0.07 0.07 -0.04 2.34 2.33 1nzpA1 ALA 299 H -0.05 0.14 -0.50 -0.55 8.40 7.44 1nzpA1 ALA 299 HA -0.16 0.15 0.56 -0.75 4.34 4.13 1nzpA1 ALA 299 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 1nzpA1 CYS 300 H -0.11 0.36 -0.07 -0.55 8.50 8.13 1nzpA1 CYS 300 HA -0.08 0.04 0.42 -0.75 4.58 4.20 1nzpA1 CYS 300 HB2 -0.06 0.01 0.08 -0.04 2.97 2.96 1nzpA1 CYS 300 HB3 -0.14 0.03 0.14 -0.04 2.97 2.97 1nzpA1 SER 301 H -0.12 0.16 -0.63 -0.55 8.46 7.33 1nzpA1 SER 301 HA -0.08 0.01 0.32 -0.75 4.49 3.98 1nzpA1 SER 301 HB2 -0.09 0.20 0.03 -0.04 3.95 4.05 1nzpA1 SER 301 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.82 1nzpA1 ILE 302 H -0.18 0.23 -0.71 -0.55 8.25 7.04 1nzpA1 ILE 302 HA -0.15 0.11 0.63 -0.75 4.18 4.01 1nzpA1 ILE 302 HB -0.24 -0.04 0.00 -0.04 1.89 1.57 1nzpA1 ILE 302 HG12 -0.83 -0.03 -0.02 -0.04 1.49 0.56 1nzpA1 ILE 302 HG13 -0.40 -0.03 0.02 -0.04 1.21 0.76 1nzpA1 ILE 302 HG23 -0.24 0.01 -0.03 -0.04 0.93 0.62 1nzpA1 ILE 302 HD13 -0.81 -0.01 0.03 -0.04 0.88 0.05 1nzpA1 PRO 303 HA -0.06 0.00 0.40 -0.51 4.44 4.28 1nzpA1 PRO 303 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 1nzpA1 PRO 303 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1nzpA1 PRO 303 HG2 -0.03 0.02 0.11 -0.04 2.03 2.08 1nzpA1 PRO 303 HG3 -0.04 0.05 0.11 -0.04 2.03 2.11 1nzpA1 PRO 303 HD2 -0.07 0.08 0.22 -0.04 3.68 3.87 1nzpA1 PRO 303 HD3 -0.07 0.29 0.34 -0.04 3.65 4.17 1nzpA1 GLY 304 H -0.05 0.14 0.21 -0.55 8.43 8.19 1nzpA1 GLY 304 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.76 1nzpA1 GLY 304 HA3 -0.05 0.23 0.81 -0.51 4.01 4.50 1nzpA1 ILE 305 H -0.06 0.27 -0.01 -0.55 8.25 7.89 1nzpA1 ILE 305 HA -0.05 0.15 0.87 -0.75 4.18 4.40 1nzpA1 ILE 305 HB -0.07 0.09 0.06 -0.04 1.89 1.93 1nzpA1 ILE 305 HG12 -0.08 -0.03 -0.28 -0.04 1.49 1.06 1nzpA1 ILE 305 HG13 -0.10 0.37 -0.21 -0.04 1.21 1.23 1nzpA1 ILE 305 HG23 -0.06 -0.02 0.03 -0.04 0.93 0.84 1nzpA1 ILE 305 HD13 -0.14 -0.02 -0.04 -0.04 0.88 0.64 1nzpA1 GLY 306 H -0.03 0.09 0.15 -0.55 8.43 8.09 1nzpA1 GLY 306 HA2 -0.03 0.29 0.63 -0.51 4.01 4.40 1nzpA1 GLY 306 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.83 1nzpA1 LYS 307 H 0.01 0.21 0.19 -0.55 8.42 8.27 1nzpA1 LYS 307 HA 0.04 0.17 0.61 -0.75 4.32 4.38 1nzpA1 LYS 307 HB2 0.03 -0.00 0.20 -0.04 1.87 2.06 1nzpA1 LYS 307 HB3 0.06 0.06 -0.00 -0.04 1.79 1.86 1nzpA1 LYS 307 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 1nzpA1 LYS 307 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1nzpA1 LYS 307 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1nzpA1 LYS 307 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1nzpA1 LYS 307 HE2 0.07 -0.04 -0.00 -0.04 2.99 2.98 1nzpA1 LYS 307 HE3 0.05 0.04 0.00 -0.04 2.99 3.03 1nzpA1 ARG 308 H 0.03 0.13 0.09 -0.55 8.46 8.16 1nzpA1 ARG 308 HA 0.04 0.13 0.38 -0.75 4.34 4.13 1nzpA1 ARG 308 HB2 0.04 -0.03 0.13 -0.04 1.90 2.00 1nzpA1 ARG 308 HB3 0.05 0.08 -0.08 -0.04 1.80 1.81 1nzpA1 ARG 308 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1nzpA1 ARG 308 HG3 0.03 -0.00 0.05 -0.04 1.67 1.71 1nzpA1 ARG 308 HD2 0.03 0.05 0.01 -0.04 3.22 3.27 1nzpA1 ARG 308 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 1nzpA1 MET 309 H 0.03 0.01 -0.40 -0.55 8.47 7.56 1nzpA1 MET 309 HA 0.03 0.14 0.44 -0.75 4.52 4.38 1nzpA1 MET 309 HB2 -0.00 -0.15 0.06 -0.04 2.15 2.01 1nzpA1 MET 309 HB3 -0.03 0.10 -0.06 -0.04 2.03 2.00 1nzpA1 MET 309 HG2 -0.03 0.15 0.04 -0.04 2.63 2.74 1nzpA1 MET 309 HG3 0.01 0.00 -0.00 -0.04 2.56 2.53 1nzpA1 MET 309 HE3 0.17 -0.01 -0.14 -0.04 2.10 2.07 1nzpA1 ALA 310 H 0.03 0.20 -0.37 -0.55 8.40 7.71 1nzpA1 ALA 310 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1nzpA1 ALA 310 HB3 0.08 0.00 0.21 -0.04 1.41 1.66 1nzpA1 GLU 311 H 0.10 0.54 -0.06 -0.55 8.60 8.63 1nzpA1 GLU 311 HA 0.04 -0.02 0.42 -0.75 4.29 3.97 1nzpA1 GLU 311 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 1nzpA1 GLU 311 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.98 1nzpA1 GLU 311 HG2 0.06 0.23 0.14 -0.04 2.34 2.73 1nzpA1 GLU 311 HG3 0.03 0.20 0.03 -0.04 2.34 2.57 1nzpA1 LYS 312 H 0.04 0.20 -0.66 -0.55 8.42 7.44 1nzpA1 LYS 312 HA 0.04 0.04 0.41 -0.75 4.32 4.06 1nzpA1 LYS 312 HB2 0.07 0.13 0.17 -0.04 1.87 2.19 1nzpA1 LYS 312 HB3 0.01 0.19 0.20 -0.04 1.79 2.15 1nzpA1 LYS 312 HG2 0.15 -0.03 -0.02 -0.04 1.46 1.52 1nzpA1 LYS 312 HG3 0.06 -0.03 -0.10 -0.04 1.46 1.35 1nzpA1 LYS 312 HD2 0.21 -0.01 -0.01 -0.04 1.69 1.84 1nzpA1 LYS 312 HD3 0.09 0.00 0.04 -0.04 1.68 1.78 1nzpA1 LYS 312 HE2 0.11 0.01 -0.02 -0.04 2.99 3.04 1nzpA1 LYS 312 HE3 0.23 -0.02 -0.04 -0.04 2.99 3.12 1nzpA1 ILE 313 H 0.01 0.56 -0.12 -0.55 8.25 8.15 1nzpA1 ILE 313 HA -0.02 0.03 0.40 -0.75 4.18 3.84 1nzpA1 ILE 313 HB 0.02 0.09 0.11 -0.04 1.89 2.08 1nzpA1 ILE 313 HG12 -0.06 -0.05 -0.00 -0.04 1.49 1.34 1nzpA1 ILE 313 HG13 -0.02 0.39 0.13 -0.04 1.21 1.66 1nzpA1 ILE 313 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1nzpA1 ILE 313 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 1nzpA1 ILE 314 H 0.04 0.38 -0.18 -0.55 8.25 7.93 1nzpA1 ILE 314 HA 0.03 0.04 0.31 -0.75 4.18 3.82 1nzpA1 ILE 314 HB -0.00 0.14 0.09 -0.04 1.89 2.08 1nzpA1 ILE 314 HG12 0.10 0.23 0.02 -0.04 1.49 1.79 1nzpA1 ILE 314 HG13 0.12 -0.16 0.00 -0.04 1.21 1.12 1nzpA1 ILE 314 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 1nzpA1 ILE 314 HD13 0.08 0.01 -0.29 -0.04 0.88 0.64 1nzpA1 GLU 315 H 0.00 0.44 -0.38 -0.55 8.60 8.11 1nzpA1 GLU 315 HA -0.03 0.07 0.38 -0.75 4.29 3.95 1nzpA1 GLU 315 HB2 -0.00 0.14 0.21 -0.04 2.09 2.39 1nzpA1 GLU 315 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 1nzpA1 GLU 315 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 1nzpA1 GLU 315 HG3 -0.09 0.01 0.06 -0.04 2.34 2.28 1nzpA1 ILE 316 H 0.01 0.43 -0.26 -0.55 8.25 7.89 1nzpA1 ILE 316 HA 0.02 0.03 0.37 -0.75 4.18 3.85 1nzpA1 ILE 316 HB -0.00 0.14 0.09 -0.04 1.89 2.08 1nzpA1 ILE 316 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.41 1nzpA1 ILE 316 HG13 0.02 0.13 0.09 -0.04 1.21 1.41 1nzpA1 ILE 316 HG23 -0.04 -0.03 -0.00 -0.04 0.93 0.82 1nzpA1 ILE 316 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 1nzpA1 LEU 317 H 0.03 0.30 -0.55 -0.55 8.37 7.60 1nzpA1 LEU 317 HA 0.08 0.07 0.56 -0.75 4.35 4.30 1nzpA1 LEU 317 HB2 0.04 0.15 0.11 -0.04 1.64 1.89 1nzpA1 LEU 317 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 1nzpA1 LEU 317 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 1nzpA1 LEU 317 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 1nzpA1 LEU 317 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 1nzpA1 GLU 318 H 0.02 0.28 -0.47 -0.55 8.60 7.88 1nzpA1 GLU 318 HA 0.02 0.16 0.64 -0.75 4.29 4.36 1nzpA1 GLU 318 HB2 -0.02 0.06 0.05 -0.04 2.09 2.13 1nzpA1 GLU 318 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 1nzpA1 GLU 318 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.14 1nzpA1 GLU 318 HG3 -0.02 0.02 -0.10 -0.04 2.34 2.21 1nzpA1 SER 319 H 0.04 0.21 -0.77 -0.55 8.46 7.39 1nzpA1 SER 319 HA 0.05 0.05 0.19 -0.75 4.49 4.03 1nzpA1 SER 319 HB2 0.04 -0.12 -0.04 -0.04 3.95 3.79 1nzpA1 SER 319 HB3 0.04 0.03 -0.37 -0.04 3.93 3.58 1nzpA1 GLY 320 H 0.01 0.30 -0.69 -0.55 8.43 7.51 1nzpA1 GLY 320 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 1nzpA1 GLY 320 HA3 0.05 0.13 0.74 -0.51 4.01 4.42 1nzpA1 HIS 321 H 0.08 0.26 -0.55 -0.55 8.41 7.66 1nzpA1 HIS 321 HA 0.01 0.12 0.70 -0.75 4.63 4.71 1nzpA1 HIS 321 HB2 0.00 -0.01 -0.08 -0.04 3.26 3.13 1nzpA1 HIS 321 HB3 0.00 -0.04 0.05 -0.04 3.20 3.16 1nzpA1 HIS 321 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 1nzpA1 HIS 321 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 1nzpA1 LEU 322 H 0.13 0.08 0.07 -0.55 8.37 8.10 1nzpA1 LEU 322 HA 0.05 0.25 0.93 -0.75 4.35 4.83 1nzpA1 LEU 322 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.58 1nzpA1 LEU 322 HB3 0.03 -0.11 0.16 -0.04 1.64 1.68 1nzpA1 LEU 322 HG 0.02 0.02 0.00 -0.04 1.64 1.65 1nzpA1 LEU 322 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 1nzpA1 LEU 322 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1nzpA1 ARG 323 H 0.03 0.04 0.17 -0.55 8.46 8.15 1nzpA1 ARG 323 HA 0.02 0.20 0.84 -0.75 4.34 4.65 1nzpA1 ARG 323 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1nzpA1 ARG 323 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1nzpA1 ARG 323 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.44 1nzpA1 ARG 323 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1nzpA1 ARG 323 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1nzpA1 ARG 323 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1nzpA1 LYS 324 H 0.02 0.10 0.17 -0.55 8.42 8.16 1nzpA1 LYS 324 HA 0.03 0.22 0.71 -0.75 4.32 4.52 1nzpA1 LYS 324 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1nzpA1 LYS 324 HB3 0.02 0.01 -0.06 -0.04 1.79 1.72 1nzpA1 LYS 324 HG2 0.04 0.08 0.08 -0.04 1.46 1.63 1nzpA1 LYS 324 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 1nzpA1 LYS 324 HD2 0.04 0.05 0.00 -0.04 1.69 1.74 1nzpA1 LYS 324 HD3 0.05 0.01 0.08 -0.04 1.68 1.78 1nzpA1 LYS 324 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 1nzpA1 LYS 324 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1nzpA1 LEU 325 H 0.02 0.22 0.22 -0.55 8.37 8.28 1nzpA1 LEU 325 HA 0.00 0.19 0.91 -0.75 4.35 4.70 1nzpA1 LEU 325 HB2 -0.04 -0.02 -0.14 -0.04 1.64 1.40 1nzpA1 LEU 325 HB3 -0.02 0.03 0.01 -0.04 1.64 1.61 1nzpA1 LEU 325 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1nzpA1 LEU 325 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1nzpA1 LEU 325 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1nzpA1 ASP 326 H 0.01 0.18 0.07 -0.55 8.40 8.11 1nzpA1 ASP 326 HA 0.05 0.17 0.86 -0.75 4.63 4.96 1nzpA1 ASP 326 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 1nzpA1 ASP 326 HB3 0.03 -0.00 0.19 -0.04 2.70 2.88 1nzpA1 HIS 327 H 0.12 0.22 -0.03 -0.55 8.41 8.18 1nzpA1 HIS 327 HA 0.01 0.11 0.20 -0.75 4.63 4.19 1nzpA1 HIS 327 HB2 0.01 0.03 0.05 -0.04 3.26 3.30 1nzpA1 HIS 327 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1nzpA1 HIS 327 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1nzpA1 HIS 327 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70